MMsINC Database Search


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MMsINC code: MMs03836567

Type: Ionized
Formula: C₂₀H₂₆FN₂O+

SMILES:

Fc1ccc(NC2CC[NH+](CC2)Cc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H25FN2O/c1-2-24-20-9-3-16(4-10-20)15-23-13-11-19(12-14-23)22-18-7-5-17(21)6-8-18/h3-10,19,22H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0549 kcal/mol

Physical Properties
Molecular Weight: 329.439 g/mol	logS: -4.04769	SlogP: 3.1502	Reactive groups: 0

Topological Properties
Globularity: 0.0733164	Sterimol/B1: 2.4343	Sterimol/B2: 3.49862	Sterimol/B3: 4.53291
Sterimol/B4: 7.22817	Sterimol/L: 19.3995

Surface and Volume Properties
Accessible surface: 626.862	Positive charged surface: 435.137	Negative charged surface: 191.725	Volume: 340.75
Hydrophobic surface: 566.214	Hydrophilic surface: 60.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03836566
PUBCHEM-ZINC06656805